2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 651882
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H21N5O/c1-24-19-7-3-2-5-16(19)13-18(21(24)27)15-25-9-11-26(12-10-25)20-17(14-22)6-4-8-23-20/h2-8,13H,9-12,15H2,1H3
• InChIKey: UCWMYGSQKMIJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(1-methyl-2-oxoquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6067608
• LogD (pH = 7.4): 2.0638316
• Log P: 2.2558553
• 摩尔折射率: 106.6805 cm^3
• 极化性: 39.666447 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.07
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3